6 citations · 9 across the 3 of their papers we have counts for
3 papers
Operator Forces For Coarse-Grained Molecular Dynamics
Leon Klein, Atharva Kelkar, Aleksander Durumeric +2
Coarse-grained (CG) molecular dynamics simulations extend the length and time scale of atomistic simulations by replacing groups of correlated atoms with CG beads. Machine-learned…
Learning data efficient coarse-grained molecular dynamics from forces and noise
Aleksander E. P. Durumeric, Yaoyi Chen, Frank Noé +1
Machine-learned coarse-grained (MLCG) molecular dynamics is a promising option for modeling biomolecules. However, MLCG models currently require large amounts of data from referenc…
Navigating protein landscapes with a machine-learned transferable coarse-grained model
Nicholas E. Charron, Felix Musil, Andrea Guljas +18
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a uni…